methyl 9-methoxy-10-methyloctadecanoate

C21H42O3 — CID 89419592

IUPACmethyl 9-methoxy-10-methyloctadecanoate
SMILESCCCCCCCCC(C)C(CCCCCCCC(=O)OC)OC
InChIInChI=1S/C21H42O3/c1-5-6-7-8-10-13-16-19(2)20(23-3)17-14-11-9-12-15-18-21(22)24-4/h19-20H,5-18H2,1-4H3
InChIKeyBQHCGGLBKRAZLT-UHFFFAOYSA-N
MW342.56 g/mol
LogP6.29
Rot. Bonds17

About methyl 9-methoxy-10-methyloctadecanoate

methyl 9-methoxy-10-methyloctadecanoate (PubChem CID 89419592) has the molecular formula C21H42O3 and a molecular weight of 342.56 g/mol. Its IUPAC name is methyl 9-methoxy-10-methyloctadecanoate.

Molecular Properties

Compound Namemethyl 9-methoxy-10-methyloctadecanoate
PubChem CID89419592
Molecular FormulaC21H42O3
Molecular Weight342.56 g/mol
Exact Mass342.31
IUPAC Namemethyl 9-methoxy-10-methyloctadecanoate
SMILESCCCCCCCCC(C)C(CCCCCCCC(=O)OC)OC
InChIInChI=1S/C21H42O3/c1-5-6-7-8-10-13-16-19(2)20(23-3)17-14-11-9-12-15-18-21(22)24-4/h19-20H,5-18H2,1-4H3
InChIKeyBQHCGGLBKRAZLT-UHFFFAOYSA-N
XLogP6.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.56
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 9-methoxy-10-methyloctadecanoate?
The IUPAC name of methyl 9-methoxy-10-methyloctadecanoate (CID 89419592) is methyl 9-methoxy-10-methyloctadecanoate.
What is the SMILES notation for methyl 9-methoxy-10-methyloctadecanoate?
The canonical SMILES for methyl 9-methoxy-10-methyloctadecanoate is CCCCCCCCC(C)C(CCCCCCCC(=O)OC)OC.
What is the InChIKey of methyl 9-methoxy-10-methyloctadecanoate?
The InChIKey is BQHCGGLBKRAZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O3/c1-5-6-7-8-10-13-16-19(2)20(23-3)17-14-11-9-12-15-18-21(22)24-4/h19-20H,5-18H2,1-4H3.
What are the key properties of methyl 9-methoxy-10-methyloctadecanoate?
methyl 9-methoxy-10-methyloctadecanoate has a molecular weight of 342.56 g/mol, XLogP of 6.29, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-methoxy-10-methyloctadecanoate is sourced from PubChem (CID 89419592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).